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DL_Excurv
DL_Excurv is a new version of the Excurv98
program, for structural analysis of EXAFS spectra.
A new release of DL_EXCURV v1.0 is now available for Windows
and Linux.
The
old EXCURV98 package has been re-written in modular Fortran90. System
dependencies have been removed and the new code, DL_EXCURV, will run on
platforms ranging from Windows PC systems through to Unix workstations.
In addition, the
code has been interfaced to the Daresbury Laboratory Visualize package DLV that provides a powerful environment for
the visualisation and manipulation of EXAFS data. The DLV package also provides
a graphical user interface (GUI) to the DL_EXCURV program.
The
current version of the DLV GUI supports both
single scattering and full multiple scattering analysis of EXAFS data.
Within the single scattering mode the package reports the radius of
shells of atoms surrounding the emitter, the Debye-Waller factors, and
the occupation numbers of the shells. In multiple scattering mode a
full three dimensional structural determination is performed. DL_EXCURV
v1.0 is available for Linux-PC (SuSE 8), SGI Irix 6.5, Sun
Solaris 8, and Windows-PC and, together with the DLV package, provides
the following functionality:
- calculation and visualization of the EXAFS spectra
- single scattering and multiple scattering analysis
- identification of the structural parameters of atoms and
molecules
- saving displayed structures as images (jpg, eps, tiff)
- support for 2D and 3D datasets
The EXAFS spectra of Mo(CO)6 calculated using the
DL_EXCURV interface within DLV
The cluster structural model of Mo(CO)6 displayed
in DLV 3DView window
Future versions will also provide self-consistent
potential/phase shifts calculations.
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